3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid

C7H8N2O4 — CID 543990

IUPAC3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid
SMILESO=C(O)CCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C7H8N2O4/c10-5-1-2-6(11)9(8-5)4-3-7(12)13/h1-2H,3-4H2,(H,8,10)(H,12,13)
InChIKeyPJMGVDKZHXIURV-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.99
Rot. Bonds3

About 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid

3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid (PubChem CID 543990) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid
PubChem CID543990
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid
SMILESO=C(O)CCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C7H8N2O4/c10-5-1-2-6(11)9(8-5)4-3-7(12)13/h1-2H,3-4H2,(H,8,10)(H,12,13)
InChIKeyPJMGVDKZHXIURV-UHFFFAOYSA-N
XLogP-0.99
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid?
The IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid (CID 543990) is 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid.
What is the SMILES notation for 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid?
The canonical SMILES for 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid is O=C(O)CCn1[nH]c(=O)ccc1=O.
What is the InChIKey of 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid?
The InChIKey is PJMGVDKZHXIURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c10-5-1-2-6(11)9(8-5)4-3-7(12)13/h1-2H,3-4H2,(H,8,10)(H,12,13).
What are the key properties of 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid?
3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid has a molecular weight of 184.15 g/mol, XLogP of -0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid is sourced from PubChem (CID 543990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).